N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine

C19H16N4O2S — CID 135574714

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
SMILESC1=C(c2c[nH]c3ccccc23)NN/C(=N/Cc2ccc3c(c2)OCO3)S1
InChIInChI=1S/C19H16N4O2S/c1-2-4-15-13(3-1)14(9-20-15)16-10-26-19(23-22-16)21-8-12-5-6-17-18(7-12)25-11-24-17/h1-7,9-10,20,22H,8,11H2,(H,21,23)
InChIKeyIGXDKDLKNGIYRO-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.59
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine

N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135574714) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135574714
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine
SMILESC1=C(c2c[nH]c3ccccc23)NN/C(=N/Cc2ccc3c(c2)OCO3)S1
InChIInChI=1S/C19H16N4O2S/c1-2-4-15-13(3-1)14(9-20-15)16-10-26-19(23-22-16)21-8-12-5-6-17-18(7-12)25-11-24-17/h1-7,9-10,20,22H,8,11H2,(H,21,23)
InChIKeyIGXDKDLKNGIYRO-UHFFFAOYSA-N
XLogP3.59
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone
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CID 18117801
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
CID 109022588
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CID 43161266
[(2R)-2-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethyl]azanium
CID 8022812
N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
CID 142573841
N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819669
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
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1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine (CID 135574714) is N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine is C1=C(c2c[nH]c3ccccc23)NN/C(=N/Cc2ccc3c(c2)OCO3)S1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is IGXDKDLKNGIYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-2-4-15-13(3-1)14(9-20-15)16-10-26-19(23-22-16)21-8-12-5-6-17-18(7-12)25-11-24-17/h1-7,9-10,20,22H,8,11H2,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine?
N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 364.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(1H-indol-3-yl)-3,4-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135574714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).